3-(2-bromophenyl)-2-methylquinazoline-4-thione

C15H11BrN2S — CID 176515621

IUPAC3-(2-bromophenyl)-2-methylquinazoline-4-thione
SMILESCc1nc2ccccc2c(=S)n1-c1ccccc1Br
InChIInChI=1S/C15H11BrN2S/c1-10-17-13-8-4-2-6-11(13)15(19)18(10)14-9-5-3-7-12(14)16/h2-9H,1H3
InChIKeyVDONLKDDTOEBEZ-UHFFFAOYSA-N
MW331.24 g/mol
LogP4.83
Rot. Bonds1

About 3-(2-bromophenyl)-2-methylquinazoline-4-thione

3-(2-bromophenyl)-2-methylquinazoline-4-thione (PubChem CID 176515621) has the molecular formula C15H11BrN2S and a molecular weight of 331.24 g/mol. Its IUPAC name is 3-(2-bromophenyl)-2-methylquinazoline-4-thione.

Molecular Properties

Compound Name3-(2-bromophenyl)-2-methylquinazoline-4-thione
PubChem CID176515621
Molecular FormulaC15H11BrN2S
Molecular Weight331.24 g/mol
Exact Mass329.98
IUPAC Name3-(2-bromophenyl)-2-methylquinazoline-4-thione
SMILESCc1nc2ccccc2c(=S)n1-c1ccccc1Br
InChIInChI=1S/C15H11BrN2S/c1-10-17-13-8-4-2-6-11(13)15(19)18(10)14-9-5-3-7-12(14)16/h2-9H,1H3
InChIKeyVDONLKDDTOEBEZ-UHFFFAOYSA-N
XLogP4.83
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-2-methylquinazoline-4-thione?
The IUPAC name of 3-(2-bromophenyl)-2-methylquinazoline-4-thione (CID 176515621) is 3-(2-bromophenyl)-2-methylquinazoline-4-thione.
What is the SMILES notation for 3-(2-bromophenyl)-2-methylquinazoline-4-thione?
The canonical SMILES for 3-(2-bromophenyl)-2-methylquinazoline-4-thione is Cc1nc2ccccc2c(=S)n1-c1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)-2-methylquinazoline-4-thione?
The InChIKey is VDONLKDDTOEBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2S/c1-10-17-13-8-4-2-6-11(13)15(19)18(10)14-9-5-3-7-12(14)16/h2-9H,1H3.
What are the key properties of 3-(2-bromophenyl)-2-methylquinazoline-4-thione?
3-(2-bromophenyl)-2-methylquinazoline-4-thione has a molecular weight of 331.24 g/mol, XLogP of 4.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-2-methylquinazoline-4-thione is sourced from PubChem (CID 176515621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).